CID 13353973

96122-32-6

Structural Information

Molecular Formula

C₂₃H₃₀N₂O₂S

SMILES

CC1=CC2=C(C=C1)SCC3=CC=CC=C3C2OCCN4CCN(CC4)CCO

InChI

InChI=1S/C23H30N2O2S/c1-18-6-7-22-21(16-18)23(20-5-3-2-4-19(20)17-28-22)27-15-13-25-10-8-24(9-11-25)12-14-26/h2-7,16,23,26H,8-15,17H2,1H3

InChIKey

NYZCWGYUSYENKK-UHFFFAOYSA-N

Compound name

2-[4-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]ethyl]piperazin-1-yl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 398.2028 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	399.210076	196.3
[M+Na]+	421.192018	199.5
[M-H]-	397.195524	199.9
[M+NH4]+	416.236623	205.8
[M+K]+	437.165958	197.4
[M+H-H2O]+	381.200060	187.5
[M+HCOO]-	443.201001	202.8
[M+CH3COO]-	457.216651	202.6
[M+Na-2H]-	419.177466	196.0
[M]+	398.20225142	193.0
[M]-	398.20334858	193.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.